Abstracts Book - IMRC 2018

• SC4-P094
THEORETICAL STUDY OF SEMICONDUCTOR Π-CONJUGATE
POLYMERS USED IN ORGANIC SOLAR CELLS
Daniel E. Trujillo González 1 , Fray de Landa Castillo Alvarado 1 , Andreas W. Goetz 2 , Juan I.
Rodríguez 1
1
Escuela Superior de Física y Matemáticas IPN, Escuela Superior de Física y Matemáticas,
Mexico. 2 University of California, San Diego, San Diego Supercomputer Center, United States.
As an alternative to silicon based solar cells, the organic photovoltaic cells (OPVs)
represent an attractive area due to their potential low cost, flexibility and
lightweight. Usually a π-conjugate polymer is used as an electron donor and a
fullerene derivate as an electron acceptor in the so-called bulk hetero-junction
OPVs. Scharber et al. experimetally determined a correlation between the OPV
open circuit voltage (Voc) and the energy of the polymer HOMO for a series of
polymers, keeping the PCBM as accetor. In this work, we first try to verify
Scharber’s correlation theoretically at the density functional theory (DFT) level
of theory. The structural and electronic properties for eleven of Scharber
polymers are computed and analyzed. These properties were computed for 4
oligomers (monomer, dimer, tetramer and octamer) of each polymer in order to
determined the size dependence in our results. Our calculations demonstrate
that oligomer electronic properties converge to the corresponding polymers as
expected and the Scharber correlation is reproduced except for some cases,
which are discussed in detail.
Acknowledgment:
JIR and AWG acknowledge support by UC-MEXUS CONACYT (15-1462). DETG
thanks CONACYT master felowship. AWG acknowledges support by the
Department of Energy SciDAC program (DE-AC36-99GO-10337) and the National
Science Foundation (CHE-1416571).
Keywords: Organic photovoltaic cells, DFT, Open circuit voltage
Presenting authors email: danieleduardotrujillogonzalez@gmail.com